ergo
integrals_2el_single.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #include "basisinfo.h"
39 #include "integrals_hermite.h"
40 
42  const DistributionSpecStruct* psi1,
43  const DistributionSpecStruct* psi2,
44  const IntegralInfo & integralInfo);
45 
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
integrals_2el_single.h
Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributi...
pi.h
Constants for the number pi and some related numbers like sqrt(pi).
DistributionSpecStruct
Definition: basisinfo.h:50
DistributionSpecStruct::centerCoords
ergo_real centerCoords[3]
x0, y0, z0
Definition: basisinfo.h:54
ergo_real
double ergo_real
Definition: realtype.h:69
boysfunction.h
Code for Boys function evaluation.
IntegralInfo::multiply_by_hermite_conversion_matrix_from_left
int multiply_by_hermite_conversion_matrix_from_left(int n1max, int n2max, ergo_real a, ergo_real *A, ergo_real *result) const
Definition: integral_info.cc:261
IntegralInfo::monomial_info
monomial_info_struct monomial_info
Definition: integral_info.h:105
pi
#define pi
Definition: pi.h:57
monomial_info_struct::no_of_monomials_list
int no_of_monomials_list[MONOMIAL_N_MAX+1]
Definition: monomial_info.h:61
monomial_info_struct::monomial_index_list
int monomial_index_list[MONOMIAL_N_MAX+1][MONOMIAL_N_MAX+1][MONOMIAL_N_MAX+1]
Definition: monomial_info.h:62
get_related_integrals_hermite
int get_related_integrals_hermite(const IntegralInfo &integralInfo, const JK::ExchWeights &paramsCAM, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha0, ergo_real resultPreFactor, ergo_real *primitiveIntegralList)
Definition: integrals_hermite.cc:53
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
do_2e_integral_using_symb_info_h
static ergo_real do_2e_integral_using_symb_info_h(const JK::ExchWeights &CAM_params, const DistributionSpecStruct *psi1, const DistributionSpecStruct *psi2, const IntegralInfo &integralInfo)
Definition: integrals_2el_single.cc:53
basisinfo.h
Code for setting up basis functions starting from shells.
integrals_hermite.h
Code for computation of Coulomb integrals of Hermite Gaussians, using the the McMurchie-Davidson sche...
JK::ExchWeights
Definition: integral_info.h:148
DistributionSpecStruct::monomialInts
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
DistributionSpecStruct::coeff
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
IntegralInfo::multiply_by_hermite_conversion_matrix_from_right
int multiply_by_hermite_conversion_matrix_from_right(int n1max, int n2max, ergo_real a, ergo_real *A, ergo_real *result) const
Definition: integral_info.cc:253
do_2e_integral_using_symb_info
ergo_real do_2e_integral_using_symb_info(const JK::ExchWeights &CAM_params, const DistributionSpecStruct *psi1, const DistributionSpecStruct *psi2, const IntegralInfo &integralInfo)
Definition: integrals_2el_single.cc:125
DistributionSpecStruct::exponent
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
do_2e_integral_using_symb_info
ergo_real do_2e_integral_using_symb_info(const JK::ExchWeights &CAM_params, const DistributionSpecStruct *psi1, const DistributionSpecStruct *psi2, const IntegralInfo &integralInfo)
Definition: integrals_2el_single.cc:125